[4-[2-[2-acetamido-5-[(4-methylsulfonylphenyl)methyl]-1,3-thiazol-4-yl]ethyl]phenyl] acetate

C23H24N2O5S2 — CID 87845143

IUPAC[4-[2-[2-acetamido-5-[(4-methylsulfonylphenyl)methyl]-1,3-thiazol-4-yl]ethyl]phenyl] acetate
SMILESCC(=O)Nc1nc(CCc2ccc(OC(C)=O)cc2)c(Cc2ccc(S(C)(=O)=O)cc2)s1
InChIInChI=1S/C23H24N2O5S2/c1-15(26)24-23-25-21(13-8-17-4-9-19(10-5-17)30-16(2)27)22(31-23)14-18-6-11-20(12-7-18)32(3,28)29/h4-7,9-12H,8,13-14H2,1-3H3,(H,24,25,26)
InChIKeyILWBFMAFFQLRPN-UHFFFAOYSA-N
MW472.59 g/mol
LogP3.81
Rot. Bonds8

About [4-[2-[2-acetamido-5-[(4-methylsulfonylphenyl)methyl]-1,3-thiazol-4-yl]ethyl]phenyl] acetate

[4-[2-[2-acetamido-5-[(4-methylsulfonylphenyl)methyl]-1,3-thiazol-4-yl]ethyl]phenyl] acetate (PubChem CID 87845143) has the molecular formula C23H24N2O5S2 and a molecular weight of 472.59 g/mol. Its IUPAC name is [4-[2-[2-acetamido-5-[(4-methylsulfonylphenyl)methyl]-1,3-thiazol-4-yl]ethyl]phenyl] acetate.

Molecular Properties

Compound Name[4-[2-[2-acetamido-5-[(4-methylsulfonylphenyl)methyl]-1,3-thiazol-4-yl]ethyl]phenyl] acetate
PubChem CID87845143
Molecular FormulaC23H24N2O5S2
Molecular Weight472.59 g/mol
Exact Mass472.11
IUPAC Name[4-[2-[2-acetamido-5-[(4-methylsulfonylphenyl)methyl]-1,3-thiazol-4-yl]ethyl]phenyl] acetate
SMILESCC(=O)Nc1nc(CCc2ccc(OC(C)=O)cc2)c(Cc2ccc(S(C)(=O)=O)cc2)s1
InChIInChI=1S/C23H24N2O5S2/c1-15(26)24-23-25-21(13-8-17-4-9-19(10-5-17)30-16(2)27)22(31-23)14-18-6-11-20(12-7-18)32(3,28)29/h4-7,9-12H,8,13-14H2,1-3H3,(H,24,25,26)
InChIKeyILWBFMAFFQLRPN-UHFFFAOYSA-N
XLogP3.81
TPSA102.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.59
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

2-[4-[2-[2-acetamido-5-[(4-methylsulfonylphenyl)methyl]-1,3-thiazol-4-yl]ethyl]phenyl]acetic acid
CID 86616200
O-methyl N-[4-[2-[2-acetamido-5-[(4-methylsulfonylphenyl)methyl]-1,3-thiazol-4-yl]ethyl]phenyl]iminocarbamothioate;hydroiodide
CID 141229615
N-[4-[2-[4-[(2-amino-2-hydrazinylideneethyl)amino]phenyl]ethyl]-5-[(4-methylsulfonylphenyl)methyl]-1,3-thiazol-2-yl]acetamide
CID 154455345
[4-[[2-acetamido-4-(2-phenylethyl)-1,3-thiazol-5-yl]methyl]phenyl]methanesulfinate
CID 174485516
N-[4-[2-(4-aminophenyl)ethyl]-5-[[4-[3-(dimethylamino)prop-2-enylsulfonyl]phenyl]methyl]-1,3-thiazol-2-yl]acetamide
CID 175253709
N-[[2-acetamido-4-[2-[4-(diaminomethylideneamino)phenyl]ethyl]-1,3-thiazol-5-yl]methyl]-N-methyl-4-methylsulfonylbenzamide
CID 11706391
tert-butyl N-[2-[4-[2-acetamido-5-[(4-methylsulfonylphenyl)methyl]-1,3-thiazol-4-yl]phenyl]ethyl]carbamate
CID 91157713
tert-butyl-[[tert-butyl(carboxy)amino]-[4-[2-[2-(ethoxycarbonylamino)-5-[(4-methylsulfonylphenyl)methyl]-1,3-thiazol-4-yl]ethyl]anilino]methyl]carbamic acid
CID 87741386
methyl 4-[[2-acetamido-4-[2-[4-[(diaminomethylideneamino)methyl]phenyl]ethyl]-1,3-thiazol-5-yl]methyl]benzoate
CID 58659607
[4-[2-[2-acetamido-5-[[4-(methylcarbamoyl)phenyl]methyl]-1,3-thiazol-4-yl]ethyl]phenyl]-tert-butylcarbamic acid
CID 87760285
N-[5-[(4-methylsulfinylphenyl)methyl]-4-[2-[4-(2,2,4,4-tetramethylpentan-3-ylamino)phenyl]ethyl]-1,3-thiazol-2-yl]acetamide
CID 87984770
4-[[2-acetamido-4-[2-[4-(hydrazinylmethylideneamino)phenyl]ethyl]-1,3-thiazol-5-yl]methyl]-N,N-dimethylbenzamide
CID 87985613

Frequently Asked Questions

What is the IUPAC name of [4-[2-[2-acetamido-5-[(4-methylsulfonylphenyl)methyl]-1,3-thiazol-4-yl]ethyl]phenyl] acetate?
The IUPAC name of [4-[2-[2-acetamido-5-[(4-methylsulfonylphenyl)methyl]-1,3-thiazol-4-yl]ethyl]phenyl] acetate (CID 87845143) is [4-[2-[2-acetamido-5-[(4-methylsulfonylphenyl)methyl]-1,3-thiazol-4-yl]ethyl]phenyl] acetate.
What is the SMILES notation for [4-[2-[2-acetamido-5-[(4-methylsulfonylphenyl)methyl]-1,3-thiazol-4-yl]ethyl]phenyl] acetate?
The canonical SMILES for [4-[2-[2-acetamido-5-[(4-methylsulfonylphenyl)methyl]-1,3-thiazol-4-yl]ethyl]phenyl] acetate is CC(=O)Nc1nc(CCc2ccc(OC(C)=O)cc2)c(Cc2ccc(S(C)(=O)=O)cc2)s1.
What is the InChIKey of [4-[2-[2-acetamido-5-[(4-methylsulfonylphenyl)methyl]-1,3-thiazol-4-yl]ethyl]phenyl] acetate?
The InChIKey is ILWBFMAFFQLRPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O5S2/c1-15(26)24-23-25-21(13-8-17-4-9-19(10-5-17)30-16(2)27)22(31-23)14-18-6-11-20(12-7-18)32(3,28)29/h4-7,9-12H,8,13-14H2,1-3H3,(H,24,25,26).
What are the key properties of [4-[2-[2-acetamido-5-[(4-methylsulfonylphenyl)methyl]-1,3-thiazol-4-yl]ethyl]phenyl] acetate?
[4-[2-[2-acetamido-5-[(4-methylsulfonylphenyl)methyl]-1,3-thiazol-4-yl]ethyl]phenyl] acetate has a molecular weight of 472.59 g/mol, XLogP of 3.81, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[2-acetamido-5-[(4-methylsulfonylphenyl)methyl]-1,3-thiazol-4-yl]ethyl]phenyl] acetate is sourced from PubChem (CID 87845143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).